2-[2-[(2S,6R)-2,6-dimethylpiperidin-1-yl]sulfonylethoxy]aniline

C15H24N2O3S — CID 104966974

IUPAC2-[2-[(2S,6R)-2,6-dimethylpiperidin-1-yl]sulfonylethoxy]aniline
SMILESC[C@@H]1CCC[C@H](C)N1S(=O)(=O)CCOc1ccccc1N
InChIInChI=1S/C15H24N2O3S/c1-12-6-5-7-13(2)17(12)21(18,19)11-10-20-15-9-4-3-8-14(15)16/h3-4,8-9,12-13H,5-7,10-11,16H2,1-2H3/t12-,13+
InChIKeyGPAVHMOSOFOIFJ-BETUJISGSA-N
MW312.43 g/mol
LogP2.24
Rot. Bonds5

About 2-[2-[(2S,6R)-2,6-dimethylpiperidin-1-yl]sulfonylethoxy]aniline

2-[2-[(2S,6R)-2,6-dimethylpiperidin-1-yl]sulfonylethoxy]aniline (PubChem CID 104966974) has the molecular formula C15H24N2O3S and a molecular weight of 312.43 g/mol. Its IUPAC name is 2-[2-[(2S,6R)-2,6-dimethylpiperidin-1-yl]sulfonylethoxy]aniline.

Molecular Properties

Compound Name2-[2-[(2S,6R)-2,6-dimethylpiperidin-1-yl]sulfonylethoxy]aniline
PubChem CID104966974
Molecular FormulaC15H24N2O3S
Molecular Weight312.43 g/mol
Exact Mass312.15
IUPAC Name2-[2-[(2S,6R)-2,6-dimethylpiperidin-1-yl]sulfonylethoxy]aniline
SMILESC[C@@H]1CCC[C@H](C)N1S(=O)(=O)CCOc1ccccc1N
InChIInChI=1S/C15H24N2O3S/c1-12-6-5-7-13(2)17(12)21(18,19)11-10-20-15-9-4-3-8-14(15)16/h3-4,8-9,12-13H,5-7,10-11,16H2,1-2H3/t12-,13+
InChIKeyGPAVHMOSOFOIFJ-BETUJISGSA-N
XLogP2.24
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.43
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(2S,6R)-2,6-dimethylpiperidin-1-yl]sulfonylethoxy]aniline?
The IUPAC name of 2-[2-[(2S,6R)-2,6-dimethylpiperidin-1-yl]sulfonylethoxy]aniline (CID 104966974) is 2-[2-[(2S,6R)-2,6-dimethylpiperidin-1-yl]sulfonylethoxy]aniline.
What is the SMILES notation for 2-[2-[(2S,6R)-2,6-dimethylpiperidin-1-yl]sulfonylethoxy]aniline?
The canonical SMILES for 2-[2-[(2S,6R)-2,6-dimethylpiperidin-1-yl]sulfonylethoxy]aniline is C[C@@H]1CCC[C@H](C)N1S(=O)(=O)CCOc1ccccc1N.
What is the InChIKey of 2-[2-[(2S,6R)-2,6-dimethylpiperidin-1-yl]sulfonylethoxy]aniline?
The InChIKey is GPAVHMOSOFOIFJ-BETUJISGSA-N. The full InChI is InChI=1S/C15H24N2O3S/c1-12-6-5-7-13(2)17(12)21(18,19)11-10-20-15-9-4-3-8-14(15)16/h3-4,8-9,12-13H,5-7,10-11,16H2,1-2H3/t12-,13+.
What are the key properties of 2-[2-[(2S,6R)-2,6-dimethylpiperidin-1-yl]sulfonylethoxy]aniline?
2-[2-[(2S,6R)-2,6-dimethylpiperidin-1-yl]sulfonylethoxy]aniline has a molecular weight of 312.43 g/mol, XLogP of 2.24, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(2S,6R)-2,6-dimethylpiperidin-1-yl]sulfonylethoxy]aniline is sourced from PubChem (CID 104966974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).